1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C25H25N5O3 — CID 175317323

IUPAC1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(Nc3cnc4[nH]cc(C#Cc5cc(OC)cc(OC)c5)c4n3)C2)C1
InChIInChI=1S/C25H25N5O3/c1-4-22(31)30-14-25(15-30)10-18(11-25)28-21-13-27-24-23(29-21)17(12-26-24)6-5-16-7-19(32-2)9-20(8-16)33-3/h4,7-9,12-13,18H,1,10-11,14-15H2,2-3H3,(H,26,27)(H,28,29)
InChIKeyXVBQZRGKNWKMSJ-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.96
Rot. Bonds5

About 1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 175317323) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
PubChem CID175317323
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(Nc3cnc4[nH]cc(C#Cc5cc(OC)cc(OC)c5)c4n3)C2)C1
InChIInChI=1S/C25H25N5O3/c1-4-22(31)30-14-25(15-30)10-18(11-25)28-21-13-27-24-23(29-21)17(12-26-24)6-5-16-7-19(32-2)9-20(8-16)33-3/h4,7-9,12-13,18H,1,10-11,14-15H2,2-3H3,(H,26,27)(H,28,29)
InChIKeyXVBQZRGKNWKMSJ-UHFFFAOYSA-N
XLogP2.96
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 175317323) is 1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(Nc3cnc4[nH]cc(C#Cc5cc(OC)cc(OC)c5)c4n3)C2)C1.
What is the InChIKey of 1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The InChIKey is XVBQZRGKNWKMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-4-22(31)30-14-25(15-30)10-18(11-25)28-21-13-27-24-23(29-21)17(12-26-24)6-5-16-7-19(32-2)9-20(8-16)33-3/h4,7-9,12-13,18H,1,10-11,14-15H2,2-3H3,(H,26,27)(H,28,29).
What are the key properties of 1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 443.51 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 175317323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).